3-(4,5-dihydro-1,3-thiazol-2-yl)nonyl 4-methylbenzenesulfonate

C19H29NO3S2 — CID 174589104

IUPAC3-(4,5-dihydro-1,3-thiazol-2-yl)nonyl 4-methylbenzenesulfonate
SMILESCCCCCCC(CCOS(=O)(=O)c1ccc(C)cc1)C1=NCCS1
InChIInChI=1S/C19H29NO3S2/c1-3-4-5-6-7-17(19-20-13-15-24-19)12-14-23-25(21,22)18-10-8-16(2)9-11-18/h8-11,17H,3-7,12-15H2,1-2H3
InChIKeyCZVMDTAAFHUSIC-UHFFFAOYSA-N
MW383.58 g/mol
LogP4.82
Rot. Bonds11

About 3-(4,5-dihydro-1,3-thiazol-2-yl)nonyl 4-methylbenzenesulfonate

3-(4,5-dihydro-1,3-thiazol-2-yl)nonyl 4-methylbenzenesulfonate (PubChem CID 174589104) has the molecular formula C19H29NO3S2 and a molecular weight of 383.58 g/mol. Its IUPAC name is 3-(4,5-dihydro-1,3-thiazol-2-yl)nonyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name3-(4,5-dihydro-1,3-thiazol-2-yl)nonyl 4-methylbenzenesulfonate
PubChem CID174589104
Molecular FormulaC19H29NO3S2
Molecular Weight383.58 g/mol
Exact Mass383.16
IUPAC Name3-(4,5-dihydro-1,3-thiazol-2-yl)nonyl 4-methylbenzenesulfonate
SMILESCCCCCCC(CCOS(=O)(=O)c1ccc(C)cc1)C1=NCCS1
InChIInChI=1S/C19H29NO3S2/c1-3-4-5-6-7-17(19-20-13-15-24-19)12-14-23-25(21,22)18-10-8-16(2)9-11-18/h8-11,17H,3-7,12-15H2,1-2H3
InChIKeyCZVMDTAAFHUSIC-UHFFFAOYSA-N
XLogP4.82
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.58
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4,5-dihydro-1,3-thiazol-2-yl)nonyl 4-methylbenzenesulfonate?
The IUPAC name of 3-(4,5-dihydro-1,3-thiazol-2-yl)nonyl 4-methylbenzenesulfonate (CID 174589104) is 3-(4,5-dihydro-1,3-thiazol-2-yl)nonyl 4-methylbenzenesulfonate.
What is the SMILES notation for 3-(4,5-dihydro-1,3-thiazol-2-yl)nonyl 4-methylbenzenesulfonate?
The canonical SMILES for 3-(4,5-dihydro-1,3-thiazol-2-yl)nonyl 4-methylbenzenesulfonate is CCCCCCC(CCOS(=O)(=O)c1ccc(C)cc1)C1=NCCS1.
What is the InChIKey of 3-(4,5-dihydro-1,3-thiazol-2-yl)nonyl 4-methylbenzenesulfonate?
The InChIKey is CZVMDTAAFHUSIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO3S2/c1-3-4-5-6-7-17(19-20-13-15-24-19)12-14-23-25(21,22)18-10-8-16(2)9-11-18/h8-11,17H,3-7,12-15H2,1-2H3.
What are the key properties of 3-(4,5-dihydro-1,3-thiazol-2-yl)nonyl 4-methylbenzenesulfonate?
3-(4,5-dihydro-1,3-thiazol-2-yl)nonyl 4-methylbenzenesulfonate has a molecular weight of 383.58 g/mol, XLogP of 4.82, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-dihydro-1,3-thiazol-2-yl)nonyl 4-methylbenzenesulfonate is sourced from PubChem (CID 174589104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).